N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline

C18H23N2+ — CID 6939785

IUPACN,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
SMILESCN(C)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-19(2)18-9-7-15(8-10-18)13-20-12-11-16-5-3-4-6-17(16)14-20/h3-10H,11-14H2,1-2H3/p+1
InChIKeyXJUDTSWWFPVDNI-UHFFFAOYSA-O
MW267.40 g/mol
LogP1.89
Rot. Bonds3

About N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline

N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline (PubChem CID 6939785) has the molecular formula C18H23N2+ and a molecular weight of 267.40 g/mol. Its IUPAC name is N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
PubChem CID6939785
Molecular FormulaC18H23N2+
Molecular Weight267.40 g/mol
Exact Mass267.19
IUPAC NameN,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
SMILESCN(C)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-19(2)18-9-7-15(8-10-18)13-20-12-11-16-5-3-4-6-17(16)14-20/h3-10H,11-14H2,1-2H3/p+1
InChIKeyXJUDTSWWFPVDNI-UHFFFAOYSA-O
XLogP1.89
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2260815
N-(2,6-dimethylphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7210868
N-cycloheptyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 6980201
N-(3-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 4231772
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2211142
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
CID 7498460
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 134795524
1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide
CID 6966405
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline?
The IUPAC name of N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline (CID 6939785) is N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline is CN(C)c1ccc(C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline?
The InChIKey is XJUDTSWWFPVDNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2/c1-19(2)18-9-7-15(8-10-18)13-20-12-11-16-5-3-4-6-17(16)14-20/h3-10H,11-14H2,1-2H3/p+1.
What are the key properties of N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline?
N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline has a molecular weight of 267.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline is sourced from PubChem (CID 6939785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).